BOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.39Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C4 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C10 | C13 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C13 | C16 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C16 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C19 | C22 | sing | 1.53Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C25 | C28 | sing | 1.51Å | 1.54Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C28 | C31 | doub | 1.33Å | 1.35Å | |
| C28 | H281 | sing | 1.08Å | 1.10Å | |
| C31 | C33 | sing | 1.47Å | 1.42Å | |
| C31 | H311 | sing | 1.08Å | 1.10Å | |
| C33 | C35 | doub | 1.33Å | 1.33Å | |
| C33 | H331 | sing | 1.08Å | 1.10Å | |
| C35 | C37 | sing | 1.51Å | 1.49Å | |
| C35 | H351 | sing | 1.08Å | 1.10Å | |
| C37 | C39 | sing | 1.53Å | 1.52Å | |
| C37 | H371 | sing | 1.09Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C39 | C42 | sing | 1.53Å | 1.53Å | |
| C39 | H391 | sing | 1.09Å | 1.11Å | |
| C39 | H392 | sing | 1.09Å | 1.12Å | |
| C42 | H421 | sing | 1.09Å | 1.11Å | |
| C42 | H422 | sing | 1.09Å | 1.12Å | |
| C42 | H423 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | HO1 | 117.0° | 106.8° |
| O1 | C2 | C4 | 116.9° | 109.5° |
| O1 | C2 | H21 | 109.5° | 109.5° |
| O1 | C2 | H22 | 109.5° | 109.5° |
| C4 | C2 | H21 | 109.5° | 109.4° |
| C4 | C2 | H22 | 109.5° | 109.4° |
| C2 | C4 | C7 | 117.1° | 109.5° |
| C2 | C4 | H41 | 109.5° | 109.4° |
| C2 | C4 | H42 | 109.5° | 109.5° |
| H21 | C2 | H22 | 100.7° | 109.4° |
| C7 | C4 | H41 | 109.4° | 109.5° |
| C7 | C4 | H42 | 109.5° | 109.5° |
| C4 | C7 | C10 | 112.4° | 109.5° |
| C4 | C7 | H71 | 111.2° | 109.4° |
| C4 | C7 | H72 | 111.1° | 109.5° |
| H41 | C4 | H42 | 100.7° | 109.4° |
| C10 | C7 | H71 | 111.1° | 109.4° |
| C10 | C7 | H72 | 111.1° | 109.5° |
| C7 | C10 | C13 | 117.6° | 109.5° |
| C7 | C10 | H101 | 109.3° | 109.5° |
| C7 | C10 | H102 | 109.3° | 109.4° |
| H71 | C7 | H72 | 99.3° | 109.5° |
| C13 | C10 | H101 | 109.2° | 109.4° |
| C13 | C10 | H102 | 109.2° | 109.4° |
| C10 | C13 | C16 | 113.5° | 109.6° |
| C10 | C13 | H131 | 110.8° | 109.4° |
| C10 | C13 | H132 | 110.8° | 109.5° |
| H101 | C10 | H102 | 100.9° | 109.5° |
| C16 | C13 | H131 | 110.7° | 109.4° |
| C16 | C13 | H132 | 110.7° | 109.5° |
| C13 | C16 | C19 | 117.8° | 109.5° |
| C13 | C16 | H161 | 109.2° | 109.4° |
| C13 | C16 | H162 | 109.2° | 109.5° |
| H131 | C13 | H132 | 99.6° | 109.4° |
| C19 | C16 | H161 | 109.2° | 109.4° |
| C19 | C16 | H162 | 109.2° | 109.5° |
| C16 | C19 | C22 | 110.1° | 109.5° |
| C16 | C19 | H191 | 112.0° | 109.4° |
| C16 | C19 | H192 | 112.0° | 109.5° |
| H161 | C16 | H162 | 100.9° | 109.4° |
| C22 | C19 | H191 | 112.0° | 109.5° |
| C22 | C19 | H192 | 111.9° | 109.5° |
| C19 | C22 | C25 | 113.7° | 109.4° |
| C19 | C22 | H221 | 110.7° | 109.5° |
| C19 | C22 | H222 | 110.7° | 109.5° |
| H191 | C19 | H192 | 98.5° | 109.5° |
| C25 | C22 | H221 | 110.6° | 109.4° |
| C25 | C22 | H222 | 110.6° | 109.5° |
| C22 | C25 | C28 | 114.1° | 109.5° |
| C22 | C25 | H251 | 110.5° | 109.5° |
| C22 | C25 | H252 | 110.5° | 109.5° |
| H221 | C22 | H222 | 99.6° | 109.5° |
| C28 | C25 | H251 | 110.5° | 109.5° |
| C28 | C25 | H252 | 110.5° | 109.5° |
| C25 | C28 | C31 | 117.2° | 120.0° |
| C25 | C28 | H281 | 127.4° | 120.0° |
| H251 | C25 | H252 | 99.8° | 109.4° |
| C31 | C28 | H281 | 115.4° | 120.0° |
| C28 | C31 | C33 | 130.1° | 120.0° |
| C28 | C31 | H311 | 112.0° | 120.1° |
| C33 | C31 | H311 | 117.9° | 120.0° |
| C31 | C33 | C35 | 129.4° | 120.0° |
| C31 | C33 | H331 | 119.1° | 120.0° |
| C35 | C33 | H331 | 111.5° | 120.0° |
| C33 | C35 | C37 | 131.7° | 120.0° |
| C33 | C35 | H351 | 106.9° | 120.0° |
| C37 | C35 | H351 | 121.3° | 120.0° |
| C35 | C37 | C39 | 114.6° | 109.5° |
| C35 | C37 | H371 | 110.3° | 109.5° |
| C35 | C37 | H372 | 110.3° | 109.5° |
| C39 | C37 | H371 | 110.4° | 109.5° |
| C39 | C37 | H372 | 110.4° | 109.5° |
| C37 | C39 | C42 | 123.2° | 109.5° |
| C37 | C39 | H391 | 107.3° | 109.5° |
| C37 | C39 | H392 | 107.3° | 109.4° |
| H371 | C37 | H372 | 99.9° | 109.5° |
| C42 | C39 | H391 | 107.4° | 109.5° |
| C42 | C39 | H392 | 107.4° | 109.4° |
| C39 | C42 | H421 | 123.2° | 109.5° |
| C39 | C42 | H422 | 107.3° | 109.5° |
| C39 | C42 | H423 | 107.3° | 109.5° |
| H391 | C39 | H392 | 102.4° | 109.5° |
| H421 | C42 | H422 | 107.3° | 109.5° |
| H421 | C42 | H423 | 107.4° | 109.5° |
| H422 | C42 | H423 | 102.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C4 | H21 | 125.2° | 120.0° |
| O1 | C2 | C4 | H22 | 125.2° | 120.1° |
| O1 | C2 | H21 | H22 | 115.3° | 120.0° |
| O1 | C2 | C4 | C7 | 100.5° | 180.0° |
| O1 | C2 | C4 | H41 | 24.7° | 60.0° |
| O1 | C2 | C4 | H42 | 134.2° | 60.0° |
| HO1 | O1 | C2 | C4 | 179.9° | 179.9° |
| HO1 | O1 | C2 | H21 | 54.8° | 60.1° |
| HO1 | O1 | C2 | H22 | 54.7° | 59.9° |
| C4 | C2 | H21 | H22 | 115.3° | 119.9° |
| C2 | C4 | C7 | H41 | 125.2° | 120.0° |
| C2 | C4 | C7 | H42 | 125.3° | 120.0° |
| C2 | C4 | H41 | H42 | 115.2° | 119.9° |
| C2 | C4 | C7 | C10 | 128.4° | 180.0° |
| C2 | C4 | C7 | H71 | 106.3° | 60.0° |
| C2 | C4 | C7 | H72 | 3.3° | 60.0° |
| H21 | C2 | C4 | C7 | 134.3° | 60.0° |
| H21 | C2 | C4 | H41 | 100.5° | 180.0° |
| H21 | C2 | C4 | H42 | 9.0° | 60.1° |
| H22 | C2 | C4 | C7 | 24.7° | 59.9° |
| H22 | C2 | C4 | H41 | 149.9° | 60.1° |
| H22 | C2 | C4 | H42 | 100.6° | 180.0° |
| C7 | C4 | H41 | H42 | 115.3° | 120.0° |
| C4 | C7 | C10 | H71 | 125.3° | 119.9° |
| C4 | C7 | C10 | H72 | 125.2° | 120.1° |
| C4 | C7 | H71 | H72 | 117.1° | 120.0° |
| C4 | C7 | C10 | C13 | 96.5° | 180.0° |
| C4 | C7 | C10 | H101 | 28.8° | 60.0° |
| C4 | C7 | C10 | H102 | 138.3° | 60.0° |
| H41 | C4 | C7 | C10 | 3.2° | 60.0° |
| H41 | C4 | C7 | H71 | 128.5° | 180.0° |
| H41 | C4 | C7 | H72 | 122.0° | 60.0° |
| H42 | C4 | C7 | C10 | 106.3° | 60.0° |
| H42 | C4 | C7 | H71 | 19.0° | 60.0° |
| H42 | C4 | C7 | H72 | 128.5° | 180.0° |
| C10 | C7 | H71 | H72 | 117.0° | 120.0° |
| C7 | C10 | C13 | H101 | 125.2° | 120.0° |
| C7 | C10 | C13 | H102 | 125.3° | 120.0° |
| C7 | C10 | H101 | H102 | 115.1° | 120.0° |
| C7 | C10 | C13 | C16 | 176.8° | 180.0° |
| C7 | C10 | C13 | H131 | 51.5° | 60.0° |
| C7 | C10 | C13 | H132 | 58.0° | 60.0° |
| H71 | C7 | C10 | C13 | 138.3° | 60.0° |
| H71 | C7 | C10 | H101 | 96.5° | 180.0° |
| H71 | C7 | C10 | H102 | 13.0° | 60.0° |
| H72 | C7 | C10 | C13 | 28.8° | 60.0° |
| H72 | C7 | C10 | H101 | 154.0° | 60.0° |
| H72 | C7 | C10 | H102 | 96.5° | 179.9° |
| C13 | C10 | H101 | H102 | 115.0° | 119.9° |
| C10 | C13 | C16 | H131 | 125.3° | 120.0° |
| C10 | C13 | C16 | H132 | 125.3° | 120.0° |
| C10 | C13 | H131 | H132 | 116.6° | 119.9° |
| C10 | C13 | C16 | C19 | 115.6° | 180.0° |
| C10 | C13 | C16 | H161 | 9.6° | 60.0° |
| C10 | C13 | C16 | H162 | 119.1° | 59.9° |
| H101 | C10 | C13 | C16 | 58.0° | 60.0° |
| H101 | C10 | C13 | H131 | 176.7° | 180.0° |
| H101 | C10 | C13 | H132 | 67.2° | 60.1° |
| H102 | C10 | C13 | C16 | 51.5° | 60.0° |
| H102 | C10 | C13 | H131 | 73.8° | 60.0° |
| H102 | C10 | C13 | H132 | 176.7° | 180.0° |
| C16 | C13 | H131 | H132 | 116.6° | 120.0° |
| C13 | C16 | C19 | H161 | 125.3° | 120.0° |
| C13 | C16 | C19 | H162 | 125.3° | 120.1° |
| C13 | C16 | H161 | H162 | 115.0° | 120.0° |
| C13 | C16 | C19 | C22 | 101.1° | 180.0° |
| C13 | C16 | C19 | H191 | 24.2° | 60.1° |
| C13 | C16 | C19 | H192 | 133.7° | 60.0° |
| H131 | C13 | C16 | C19 | 119.0° | 60.0° |
| H131 | C13 | C16 | H161 | 115.7° | 180.0° |
| H131 | C13 | C16 | H162 | 6.2° | 60.1° |
| H132 | C13 | C16 | C19 | 9.6° | 59.9° |
| H132 | C13 | C16 | H161 | 134.9° | 60.1° |
| H132 | C13 | C16 | H162 | 115.6° | 179.9° |
| C19 | C16 | H161 | H162 | 114.9° | 120.0° |
| C16 | C19 | C22 | H191 | 125.3° | 119.9° |
| C16 | C19 | C22 | H192 | 125.3° | 120.0° |
| C16 | C19 | H191 | H192 | 117.9° | 120.0° |
| C16 | C19 | C22 | C25 | 162.8° | 180.0° |
| C16 | C19 | C22 | H221 | 71.9° | 60.1° |
| C16 | C19 | C22 | H222 | 37.6° | 60.0° |
| H161 | C16 | C19 | C22 | 133.6° | 60.0° |
| H161 | C16 | C19 | H191 | 101.1° | 179.9° |
| H161 | C16 | C19 | H192 | 8.4° | 60.0° |
| H162 | C16 | C19 | C22 | 24.2° | 59.9° |
| H162 | C16 | C19 | H191 | 149.5° | 60.1° |
| H162 | C16 | C19 | H192 | 101.0° | 179.9° |
| C22 | C19 | H191 | H192 | 117.8° | 120.1° |
| C19 | C22 | C25 | H221 | 125.2° | 120.0° |
| C19 | C22 | C25 | H222 | 125.3° | 120.0° |
| C19 | C22 | H221 | H222 | 116.6° | 120.1° |
| C19 | C22 | C25 | C28 | 122.3° | 180.0° |
| C19 | C22 | C25 | H251 | 3.0° | 60.0° |
| C19 | C22 | C25 | H252 | 112.5° | 60.0° |
| H191 | C19 | C22 | C25 | 37.6° | 60.1° |
| H191 | C19 | C22 | H221 | 162.8° | 180.0° |
| H191 | C19 | C22 | H222 | 87.7° | 59.9° |
| H192 | C19 | C22 | C25 | 71.9° | 60.0° |
| H192 | C19 | C22 | H221 | 53.3° | 59.9° |
| H192 | C19 | C22 | H222 | 162.8° | 180.0° |
| C25 | C22 | H221 | H222 | 116.5° | 120.0° |
| C22 | C25 | C28 | H251 | 125.3° | 120.0° |
| C22 | C25 | C28 | H252 | 125.2° | 120.0° |
| C22 | C25 | H251 | H252 | 116.4° | 120.0° |
| C22 | C25 | C28 | C31 | 32.6° | 120.0° |
| C22 | C25 | C28 | H281 | 147.4° | 60.0° |
| H221 | C22 | C25 | C28 | 112.5° | 60.0° |
| H221 | C22 | C25 | H251 | 122.2° | 180.0° |
| H221 | C22 | C25 | H252 | 12.7° | 60.0° |
| H222 | C22 | C25 | C28 | 3.0° | 60.0° |
| H222 | C22 | C25 | H251 | 128.3° | 60.0° |
| H222 | C22 | C25 | H252 | 122.2° | 180.0° |
| C28 | C25 | H251 | H252 | 116.3° | 120.0° |
| C25 | C28 | C31 | H281 | 180.0° | 180.0° |
| C25 | C28 | C31 | C33 | 179.0° | 180.0° |
| C25 | C28 | C31 | H311 | 1.0° | 0.0° |
| H251 | C25 | C28 | C31 | 92.7° | 120.0° |
| H251 | C25 | C28 | H281 | 87.3° | 60.0° |
| H252 | C25 | C28 | C31 | 157.8° | 0.0° |
| H252 | C25 | C28 | H281 | 22.2° | 180.0° |
| C28 | C31 | C33 | H311 | 180.0° | 179.9° |
| C28 | C31 | C33 | C35 | 178.6° | 174.6° |
| C28 | C31 | C33 | H331 | 1.4° | 5.3° |
| H281 | C28 | C31 | C33 | 1.0° | 0.0° |
| H281 | C28 | C31 | H311 | 179.0° | 180.0° |
| C31 | C33 | C35 | H331 | 180.0° | 180.0° |
| C31 | C33 | C35 | C37 | 0.9° | 6.2° |
| C31 | C33 | C35 | H351 | 179.1° | 173.7° |
| H311 | C31 | C33 | C35 | 1.4° | 5.4° |
| H311 | C31 | C33 | H331 | 178.7° | 174.6° |
| C33 | C35 | C37 | H351 | 179.9° | 180.0° |
| C33 | C35 | C37 | C39 | 171.3° | 126.4° |
| C33 | C35 | C37 | H371 | 46.1° | 6.3° |
| C33 | C35 | C37 | H372 | 63.4° | 113.7° |
| H331 | C33 | C35 | C37 | 179.2° | 173.7° |
| H331 | C33 | C35 | H351 | 0.9° | 6.3° |
| C35 | C37 | C39 | H371 | 125.2° | 120.0° |
| C35 | C37 | C39 | H372 | 125.3° | 120.0° |
| C35 | C37 | H371 | H372 | 116.1° | 120.0° |
| C35 | C37 | C39 | C42 | 153.1° | 180.0° |
| C35 | C37 | C39 | H391 | 81.6° | 60.0° |
| C35 | C37 | C39 | H392 | 27.8° | 60.0° |
| H351 | C35 | C37 | C39 | 8.6° | 53.7° |
| H351 | C35 | C37 | H371 | 133.9° | 173.7° |
| H351 | C35 | C37 | H372 | 116.7° | 66.3° |
| C39 | C37 | H371 | H372 | 116.2° | 120.0° |
| C37 | C39 | C42 | H391 | 125.3° | 120.1° |
| C37 | C39 | C42 | H392 | 125.3° | 119.9° |
| C37 | C39 | H391 | H392 | 112.8° | 120.0° |
| C37 | C39 | C42 | H421 | 180.0° | 180.0° |
| C37 | C39 | C42 | H422 | 54.8° | 60.0° |
| C37 | C39 | C42 | H423 | 54.7° | 59.9° |
| H371 | C37 | C39 | C42 | 27.9° | 60.0° |
| H371 | C37 | C39 | H391 | 153.1° | 180.0° |
| H371 | C37 | C39 | H392 | 97.4° | 60.0° |
| H372 | C37 | C39 | C42 | 81.7° | 60.0° |
| H372 | C37 | C39 | H391 | 43.6° | 60.0° |
| H372 | C37 | C39 | H392 | 153.0° | 180.0° |
| C42 | C39 | H391 | H392 | 112.9° | 120.0° |
| C39 | C42 | H421 | H422 | 125.2° | 120.0° |
| C39 | C42 | H421 | H423 | 125.3° | 120.0° |
| C39 | C42 | H422 | H423 | 112.8° | 120.0° |
| H391 | C39 | C42 | H421 | 54.7° | 59.9° |
| H391 | C39 | C42 | H422 | 180.0° | 60.1° |
| H391 | C39 | C42 | H423 | 70.6° | 180.0° |
| H392 | C39 | C42 | H421 | 54.7° | 60.1° |
| H392 | C39 | C42 | H422 | 70.5° | 179.9° |
| H392 | C39 | C42 | H423 | 180.0° | 60.0° |
| H421 | C42 | H422 | H423 | 112.9° | 120.0° |
